HMDB0263807 RDKit 3D PA(18:1(9Z)/20:4(5Z,7E,11Z,14Z)-OH(9)) 122121 0 0 0 0 0 0 0 0999 V2000 -15.4021 -0.7525 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2177 0.7014 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3832 1.4742 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0005 1.0306 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0222 0.9600 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1972 0.0570 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3879 -0.9282 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2037 -1.3408 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 -0.7245 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5213 -0.1517 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 -0.0268 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2191 1.4472 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2724 1.6050 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 2.2287 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 2.2706 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 1.5445 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.6119 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 0.8322 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 1.7925 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 2.5329 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 1.6011 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 1.9802 3.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 0.2960 1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.5888 2.7195 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1206 -1.1998 2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -1.9135 1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.4181 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -0.1956 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -2.3406 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -1.6523 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -0.7536 -2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -1.2326 -2.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -1.7325 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -2.1753 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 -2.6758 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 -1.6159 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 -1.1715 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7811 -1.7035 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6986 -0.6551 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 0.4780 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8623 1.5203 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1726 0.8957 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1071 1.9103 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4186 3.0702 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0762 2.6320 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -1.7334 2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -2.3134 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -3.5814 1.3824 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4797 -3.6010 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -3.4975 -0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -5.0791 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5355 -1.3723 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4916 -0.8418 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2828 -1.1264 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2876 1.1379 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0248 0.9228 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9368 1.5139 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3449 2.5363 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5734 1.7419 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0976 0.0604 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2175 2.0237 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9693 1.1972 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0636 0.1941 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6764 -1.5342 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3429 -1.3799 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2573 -2.4910 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3187 -0.7268 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2679 0.2881 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5896 -0.6290 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 -0.3694 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1774 1.8576 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3616 2.4293 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 2.8303 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 2.8855 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 0.9169 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 2.2311 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 0.0710 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 0.2328 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 2.5517 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 1.2633 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 3.1225 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 3.2274 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -0.0998 3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -0.3848 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -1.8398 3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -2.8112 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -3.1784 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 -2.4218 -3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -1.0569 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -0.3090 -3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.1864 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 -0.4172 -3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -2.0470 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -2.6107 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.9300 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -2.9849 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 -1.3456 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1269 -3.2727 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -3.4283 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -1.1561 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 -0.3649 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7381 -2.6141 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3226 -2.0169 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6802 -1.2041 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2867 -0.2878 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9961 0.9986 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4355 0.0745 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3630 1.7771 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9578 2.4251 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6652 0.4542 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0781 0.0786 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6412 2.3134 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0659 1.3846 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1063 3.7443 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5185 3.6602 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4645 2.8957 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0582 3.1349 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2681 1.5269 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -1.2912 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -2.4545 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -2.9266 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -5.6393 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 24 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 24 83 1 1 25 84 1 0 25 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 50121 1 0 51122 1 0 M END